3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol

C24H25NO2 — CID 95148314

IUPAC3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CCC[C@]3(C=Cc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H25NO2/c26-18-3-5-20-8-10-21(11-9-20)19-25-16-4-13-24(15-17-25)14-12-22-6-1-2-7-23(22)27-24/h1-2,6-12,14,26H,4,13,15-19H2/t24-/m0/s1
InChIKeyWVIHVYHUCMYTCN-DEOSSOPVSA-N
MW359.47 g/mol
LogP3.86
Rot. Bonds2

About 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 95148314) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol
PubChem CID95148314
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CCC[C@]3(C=Cc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H25NO2/c26-18-3-5-20-8-10-21(11-9-20)19-25-16-4-13-24(15-17-25)14-12-22-6-1-2-7-23(22)27-24/h1-2,6-12,14,26H,4,13,15-19H2/t24-/m0/s1
InChIKeyWVIHVYHUCMYTCN-DEOSSOPVSA-N
XLogP3.86
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 50962193
1'-benzylspiro[chromene-2,4'-piperidine]
CID 12887958
3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol
CID 50958228
1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]
CID 50952558
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]
CID 50961489
2-spiro[chromene-2,4'-piperidine]-1'-ylacetic acid
CID 68981311
2-spiro[chromene-2,4'-piperidine]-1'-ylethanamine
CID 82046760
2-propan-2-yloxy-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethanone
CID 95122993
3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidin-3-ol
CID 54970174
(4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]
CID 97195341
(3R,4S)-1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpiperidin-4-ol
CID 70761370

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol (CID 95148314) is 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(CN2CCC[C@]3(C=Cc4ccccc4O3)CC2)cc1.
What is the InChIKey of 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is WVIHVYHUCMYTCN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25NO2/c26-18-3-5-20-8-10-21(11-9-20)19-25-16-4-13-24(15-17-25)14-12-22-6-1-2-7-23(22)27-24/h1-2,6-12,14,26H,4,13,15-19H2/t24-/m0/s1.
What are the key properties of 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 359.47 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 95148314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).